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NCID-ZINC05029637

 MMsINC code: MMs02430249
Type: Neutral
Formula: C14H20O9
SMILES:   O1C(C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C14H20O9/c1-6-11(20-7(2)15)12(21-8(3)16)13(22-9(4)17)14(19-6)23-10(5)18/h6,11-14H,1-5H3/t6-,11-,12+,13+,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.305 g/mol  logS: -1.75208  SlogP: 0.0894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207137  Sterimol/B1: 2.36049  Sterimol/B2: 4.27932  Sterimol/B3: 4.6296
  Sterimol/B4: 9.38676  Sterimol/L: 14.0304 
 
 Surface and Volume Properties
  Accessible surface: 584.046  Positive charged surface: 362.658  Negative charged surface: 221.388  Volume: 293.375
  Hydrophobic surface: 433.72  Hydrophilic surface: 150.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.